# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05f873a1-db33-489d-b7c7-a8f59e145a7d/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for NaLiCO3 / P-62m (189) / materials id 561310](https://mdr.nims.go.jp/datasets/194b06f4-5afc-46f3-8d1b-34a61853b15e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.314828190000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.157414100000000, 7.200852440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.324813560000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.651720680000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.348279320000000, 0.348279320000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.651720680000000, 0.000000000000000 ] mass: 22.989769 - symbol: Li # 4 coordinates: [ 0.287178180000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.287178180000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.712821820000000, 0.712821820000000, 0.500000000000000 ] mass: 6.941000 - symbol: C # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 12.010700 - symbol: C # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 - symbol: O # 10 coordinates: [ 0.155648480000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.250493340000000, 0.487003700000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.749506660000000, 0.236510350000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.155648480000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.844351520000000, 0.844351520000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.763489650000000, 0.512996300000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.236510350000000, 0.749506660000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.512996300000000, 0.763489650000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.487003700000000, 0.250493340000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.120267067117835, 0.069436223664838, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.138872447162658, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.300768744458561 ] # c*unit_cell: lattice: - [ 8.314828190000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.157414100000000, 7.200852440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.324813560000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.651720680000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.348279320000000, 0.348279320000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.651720680000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.287178180000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.287178180000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.712821820000000, 0.712821820000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: C # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 8 - symbol: C # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.155648480000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.250493340000000, 0.487003700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.749506660000000, 0.236510350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.155648480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.844351520000000, 0.844351520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.763489650000000, 0.512996300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.236510350000000, 0.749506660000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.512996300000000, 0.763489650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.487003700000000, 0.250493340000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 8.314828190000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.157414100000000, 7.200852440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.974440680000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.651720680000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.651720680000000, 0.000000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.651720680000000, 0.000000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.348279320000000, 0.348279320000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.348279320000000, 0.348279320000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 6 coordinates: [ 0.348279320000000, 0.348279320000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.651720680000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.651720680000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.651720680000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.287178180000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.287178180000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 12 coordinates: [ 0.287178180000000, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.287178180000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.287178180000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.287178180000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.712821820000000, 0.712821820000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.712821820000000, 0.712821820000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 18 coordinates: [ 0.712821820000000, 0.712821820000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 16 - symbol: C # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166666666666667 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333333333333 ] mass: 12.010700 reduced_to: 19 - symbol: C # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666666666667 ] mass: 12.010700 reduced_to: 22 - symbol: C # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 22 - symbol: C # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833333333333333 ] mass: 12.010700 reduced_to: 22 - symbol: C # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 12.010700 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.155648480000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.155648480000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.155648480000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.250493340000000, 0.487003700000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.250493340000000, 0.487003700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.250493340000000, 0.487003700000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.749506660000000, 0.236510350000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.749506660000000, 0.236510350000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 36 coordinates: [ 0.749506660000000, 0.236510350000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.155648480000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.155648480000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.155648480000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.844351520000000, 0.844351520000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.844351520000000, 0.844351520000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.844351520000000, 0.844351520000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.763489650000000, 0.512996300000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.763489650000000, 0.512996300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.763489650000000, 0.512996300000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.236510350000000, 0.749506660000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.236510350000000, 0.749506660000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.236510350000000, 0.749506660000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.512996300000000, 0.763489650000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.512996300000000, 0.763489650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.512996300000000, 0.763489650000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.487003700000000, 0.250493340000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.487003700000000, 0.250493340000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.487003700000000, 0.250493340000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 52born_effective_charge:- # 1 (Na) - [ 1.049605740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.147814480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.029208710000000 ]- # 2 (Na) - [ 1.123262295000000, -0.042525631904178, 0.000000000000000 ] - [ -0.042525631809483, 1.074157925000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.029208710000000 ]- # 3 (Na) - [ 1.123262295000000, 0.042525631801889, 0.000000000000000 ] - [ 0.042525631911772, 1.074157925000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.029208710000000 ]- # 4 (Li) - [ 1.106657810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.136286700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.994681580000000 ]- # 5 (Li) - [ 1.128879477500000, 0.012829685696392, 0.000000000000000 ] - [ 0.012829685729543, 1.114065032500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.994681580000000 ]- # 6 (Li) - [ 1.128879477500000, -0.012829685727252, 0.000000000000000 ] - [ -0.012829685698683, 1.114065032500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.994681580000000 ]- # 7 (C) - [ 2.769306710000000, 0.062766230000000, 0.000000000000000 ] - [ -0.062766220000000, 2.769306710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.279772090000000 ]- # 8 (C) - [ 2.769306705686811, -0.062766222529337, 0.000000000000000 ] - [ 0.062766227470663, 2.769306714313189, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.279772090000000 ]- # 9 (C) - [ 2.899220410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.899220410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.278070430000000 ]- # 10 (O) - [ -2.340849390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.023659300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837375720000000 ]- # 11 (O) - [ -1.044270940000000, 0.079403430000000, 0.000000000000000 ] - [ -0.037830270000000, -2.306268360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.732859720000000 ]- # 12 (O) - [ -1.972767299410636, 0.498237351962017, 0.000000000000000 ] - [ 0.615471052528316, -1.377772000589364, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.732859720000000 ]- # 13 (O) - [ -1.352956822500000, 0.570360039039671, 0.000000000000000 ] - [ 0.570360040513439, -2.011551867500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837375720000000 ]- # 14 (O) - [ -1.352956822500000, -0.570360040411582, 0.000000000000000 ] - [ -0.570360039141529, -2.011551867500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837375720000000 ]- # 15 (O) - [ -1.044270939889731, -0.079403430000000, 0.000000000000000 ] - [ 0.037830271752567, -2.306268360110269, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.732859720000000 ]- # 16 (O) - [ -2.008770711403382, 0.594684473266308, 0.000000000000000 ] - [ 0.477450772018906, -1.341768588596618, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.732859720000000 ]- # 17 (O) - [ -1.972767298718721, -0.498237351962017, 0.000000000000000 ] - [ -0.615471053354601, -1.377772001281278, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.732859720000000 ]- # 18 (O) - [ -2.008770710577529, -0.594684473266308, 0.000000000000000 ] - [ -0.477450772945188, -1.341768589422470, 0.000000000000000 ] - 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